LAMMPS (3 Nov 2022)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
  using 1 OpenMP thread(s) per MPI task
# Si fcc phase

units           metal
boundary        p p p

atom_style      atomic
lattice         fcc 4.309793856093661
Lattice spacing in x,y,z = 4.3097939 4.3097939 4.3097939
region          box block 0 1 0 1 0 1
create_box              1 box
Created orthogonal box = (0 0 0) to (4.3097939 4.3097939 4.3097939)
  1 by 1 by 1 MPI processor grid
create_atoms    1 box
Created 4 atoms
  using lattice units in orthogonal box = (0 0 0) to (4.3097939 4.3097939 4.3097939)
  create_atoms CPU = 0.000 seconds

pair_style      meam/sw/spline
pair_coeff      * * Si.b.meam.sw.spline Si
Reading meam/sw/spline potential file Si.b.meam.sw.spline with DATE: 2012-10-26
mass            * 28.085

fix                     relax all box/relax aniso 0
thermo          1
minimize        0 0 10000 100000
Neighbor list info ...
  update: every = 1 steps, delay = 0 steps, check = yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.4
  ghost atom cutoff = 6.4
  binsize = 3.2, bins = 2 2 2
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair meam/sw/spline, perpetual
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
  (2) pair meam/sw/spline, perpetual, half/full from (1)
      attributes: half, newton on
      pair build: halffull/newton
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 4.839 | 4.839 | 4.839 Mbytes
   Step          Temp          E_pair         E_mol          TotEng         Press          Volume    
         0   0             -14.885032      0             -14.885032     -693238.94      80.051503    
         1   0             -14.895414      0             -14.895414     -692151.97      80.02749     
         2   0             -14.905777      0             -14.905777     -691061.83      80.003482    
         3   0             -14.916122      0             -14.916122     -689968.51      79.979479    
         4   0             -14.926449      0             -14.926449     -688872.02      79.95548     
         5   0             -14.936757      0             -14.936757     -687772.36      79.931486    
         6   0             -14.947047      0             -14.947047     -686669.52      79.907497    
         7   0             -14.957318      0             -14.957318     -685563.5       79.883513    
         8   0             -14.96757       0             -14.96757      -684454.31      79.859534    
         9   0             -14.977804      0             -14.977804     -683341.94      79.835559    
        10   0             -14.988019      0             -14.988019     -682226.39      79.811589    
        11   0             -14.998215      0             -14.998215     -681107.66      79.787624    
        12   0             -15.008393      0             -15.008393     -679985.75      79.763664    
        13   0             -15.018551      0             -15.018551     -678860.66      79.739708    
        14   0             -15.028691      0             -15.028691     -677732.39      79.715758    
        15   0             -15.038812      0             -15.038812     -676600.93      79.691812    
        16   0             -15.048914      0             -15.048914     -675466.29      79.667871    
        17   0             -15.058997      0             -15.058997     -674328.46      79.643934    
        18   0             -15.06906       0             -15.06906      -673187.45      79.620003    
        19   0             -15.079105      0             -15.079105     -672043.25      79.596076    
        20   0             -15.089131      0             -15.089131     -670895.86      79.572154    
        21   0             -15.099137      0             -15.099137     -669745.28      79.548237    
        22   0             -15.109125      0             -15.109125     -668591.52      79.524325    
        23   0             -15.119093      0             -15.119093     -667434.56      79.500418    
        24   0             -15.129041      0             -15.129041     -666274.42      79.476515    
        25   0             -15.138971      0             -15.138971     -665111.08      79.452617    
        26   0             -15.148881      0             -15.148881     -663944.55      79.428724    
        27   0             -15.158771      0             -15.158771     -662774.82      79.404835    
        28   0             -15.168643      0             -15.168643     -661601.9       79.380952    
        29   0             -15.178494      0             -15.178494     -660425.79      79.357073    
        30   0             -15.188327      0             -15.188327     -659246.47      79.333199    
        31   0             -15.198139      0             -15.198139     -658063.97      79.30933     
        32   0             -15.207932      0             -15.207932     -656878.26      79.285466    
        33   0             -15.217706      0             -15.217706     -655689.36      79.261606    
        34   0             -15.227459      0             -15.227459     -654497.25      79.237751    
        35   0             -15.237193      0             -15.237193     -653301.95      79.213901    
        36   0             -15.246907      0             -15.246907     -652103.44      79.190056    
        37   0             -15.256602      0             -15.256602     -650901.73      79.166215    
        38   0             -15.266276      0             -15.266276     -649696.82      79.14238     
        39   0             -15.275931      0             -15.275931     -648488.71      79.118549    
        40   0             -15.285566      0             -15.285566     -647277.39      79.094723    
        41   0             -15.295181      0             -15.295181     -646062.87      79.070901    
        42   0             -15.304775      0             -15.304775     -644845.14      79.047085    
        43   0             -15.31435       0             -15.31435      -643624.2       79.023273    
        44   0             -15.323905      0             -15.323905     -642400.06      78.999466    
        45   0             -15.333439      0             -15.333439     -641172.71      78.975664    
        46   0             -15.342953      0             -15.342953     -639942.14      78.951867    
        47   0             -15.352447      0             -15.352447     -638708.37      78.928074    
        48   0             -15.361921      0             -15.361921     -637471.39      78.904286    
        49   0             -15.371375      0             -15.371375     -636231.2       78.880503    
        50   0             -15.380808      0             -15.380808     -634987.79      78.856725    
        51   0             -15.390221      0             -15.390221     -633741.17      78.832951    
        52   0             -15.399613      0             -15.399613     -632491.34      78.809183    
        53   0             -15.408985      0             -15.408985     -631238.3       78.785419    
        54   0             -15.418337      0             -15.418337     -629982.03      78.761659    
        55   0             -15.427668      0             -15.427668     -628722.56      78.737905    
        56   0             -15.436978      0             -15.436978     -627459.86      78.714155    
        57   0             -15.446268      0             -15.446268     -626193.95      78.690411    
        58   0             -15.455537      0             -15.455537     -624924.82      78.666671    
        59   0             -15.464786      0             -15.464786     -623652.47      78.642935    
        60   0             -15.474014      0             -15.474014     -622376.9       78.619205    
        61   0             -15.483221      0             -15.483221     -621098.11      78.595479    
        62   0             -15.492407      0             -15.492407     -619816.1       78.571758    
        63   0             -15.501572      0             -15.501572     -618530.86      78.548042    
        64   0             -15.510716      0             -15.510716     -617242.41      78.52433     
        65   0             -15.51984       0             -15.51984      -615950.73      78.500624    
        66   0             -15.528942      0             -15.528942     -614655.82      78.476922    
        67   0             -15.538024      0             -15.538024     -613357.7       78.453225    
        68   0             -15.547084      0             -15.547084     -612056.34      78.429532    
        69   0             -15.556124      0             -15.556124     -610751.76      78.405845    
        70   0             -15.565142      0             -15.565142     -609443.95      78.382162    
        71   0             -15.574139      0             -15.574139     -608132.92      78.358484    
        72   0             -15.583115      0             -15.583115     -606818.65      78.334811    
        73   0             -15.59207       0             -15.59207      -605501.16      78.311142    
        74   0             -15.601003      0             -15.601003     -604180.44      78.287479    
        75   0             -15.609915      0             -15.609915     -602856.49      78.26382     
        76   0             -15.618806      0             -15.618806     -601529.3       78.240165    
        77   0             -15.627675      0             -15.627675     -600198.88      78.216516    
        78   0             -15.636523      0             -15.636523     -598865.24      78.192871    
        79   0             -15.645349      0             -15.645349     -597528.35      78.169231    
        80   0             -15.654154      0             -15.654154     -596188.24      78.145596    
        81   0             -15.662937      0             -15.662937     -594844.89      78.121966    
        82   0             -15.671699      0             -15.671699     -593498.3       78.09834     
        83   0             -15.680439      0             -15.680439     -592148.48      78.07472     
        84   0             -15.689157      0             -15.689157     -590795.42      78.051103    
        85   0             -15.697854      0             -15.697854     -589439.12      78.027492    
        86   0             -15.706528      0             -15.706528     -588079.59      78.003886    
        87   0             -15.715181      0             -15.715181     -586716.81      77.980284    
        88   0             -15.723812      0             -15.723812     -585350.8       77.956687    
        89   0             -15.732422      0             -15.732422     -583981.55      77.933095    
        90   0             -15.741009      0             -15.741009     -582609.05      77.909507    
        91   0             -15.749575      0             -15.749575     -581233.32      77.885924    
        92   0             -15.758118      0             -15.758118     -579854.34      77.862346    
        93   0             -15.766639      0             -15.766639     -578472.13      77.838773    
        94   0             -15.775139      0             -15.775139     -577086.66      77.815205    
        95   0             -15.783616      0             -15.783616     -575697.96      77.791641    
        96   0             -15.792071      0             -15.792071     -574306.01      77.768082    
        97   0             -15.800504      0             -15.800504     -572910.81      77.744528    
        98   0             -15.808914      0             -15.808914     -571512.37      77.720978    
        99   0             -15.817303      0             -15.817303     -570110.68      77.697434    
       100   0             -15.825669      0             -15.825669     -568705.75      77.673894    
       101   0             -15.834012      0             -15.834012     -567297.57      77.650359    
       102   0             -15.842334      0             -15.842334     -565886.14      77.626828    
       103   0             -15.850632      0             -15.850632     -564471.46      77.603303    
       104   0             -15.858909      0             -15.858909     -563053.53      77.579782    
       105   0             -15.867163      0             -15.867163     -561632.35      77.556266    
       106   0             -15.875394      0             -15.875394     -560207.92      77.532754    
       107   0             -15.883603      0             -15.883603     -558780.24      77.509247    
       108   0             -15.891789      0             -15.891789     -557349.31      77.485746    
       109   0             -15.899952      0             -15.899952     -555915.12      77.462248    
       110   0             -15.908093      0             -15.908093     -554477.69      77.438756    
       111   0             -15.916211      0             -15.916211     -553036.99      77.415268    
       112   0             -15.924306      0             -15.924306     -551593.05      77.391785    
       113   0             -15.932379      0             -15.932379     -550145.85      77.368307    
       114   0             -15.940428      0             -15.940428     -548695.39      77.344834    
       115   0             -15.948455      0             -15.948455     -547241.68      77.321365    
       116   0             -15.956458      0             -15.956458     -545784.72      77.297901    
       117   0             -15.964439      0             -15.964439     -544324.49      77.274442    
       118   0             -15.972397      0             -15.972397     -542861.01      77.250988    
       119   0             -15.980332      0             -15.980332     -541394.27      77.227538    
       120   0             -15.988243      0             -15.988243     -539924.27      77.204093    
       121   0             -15.996132      0             -15.996132     -538451.02      77.180653    
       122   0             -16.003997      0             -16.003997     -536974.5       77.157218    
       123   0             -16.011839      0             -16.011839     -535494.73      77.133787    
       124   0             -16.019658      0             -16.019658     -534011.69      77.110361    
       125   0             -16.027453      0             -16.027453     -532525.4       77.08694     
       126   0             -16.035225      0             -16.035225     -531035.84      77.063523    
       127   0             -16.042974      0             -16.042974     -529543.02      77.040112    
       128   0             -16.0507        0             -16.0507       -528046.94      77.016705    
       129   0             -16.058402      0             -16.058402     -526547.6       76.993303    
       130   0             -16.06608       0             -16.06608      -525044.99      76.969905    
       131   0             -16.073735      0             -16.073735     -523539.12      76.946512    
       132   0             -16.081366      0             -16.081366     -522029.98      76.923124    
       133   0             -16.088974      0             -16.088974     -520517.58      76.899741    
       134   0             -16.096559      0             -16.096559     -519001.91      76.876363    
       135   0             -16.104119      0             -16.104119     -517482.98      76.852989    
       136   0             -16.111656      0             -16.111656     -515960.78      76.82962     
       137   0             -16.119169      0             -16.119169     -514435.32      76.806255    
       138   0             -16.126658      0             -16.126658     -512906.59      76.782896    
       139   0             -16.134124      0             -16.134124     -511374.59      76.759541    
       140   0             -16.141565      0             -16.141565     -509839.32      76.736191    
       141   0             -16.148983      0             -16.148983     -508300.78      76.712846    
       142   0             -16.156377      0             -16.156377     -506758.97      76.689505    
       143   0             -16.163746      0             -16.163746     -505213.89      76.666169    
       144   0             -16.171092      0             -16.171092     -503665.55      76.642838    
       145   0             -16.178414      0             -16.178414     -502113.93      76.619512    
       146   0             -16.185711      0             -16.185711     -500559.04      76.59619     
       147   0             -16.192985      0             -16.192985     -499000.88      76.572873    
       148   0             -16.200234      0             -16.200234     -497439.44      76.549561    
       149   0             -16.207459      0             -16.207459     -495874.74      76.526253    
       150   0             -16.21466       0             -16.21466      -494306.76      76.50295     
       151   0             -16.221837      0             -16.221837     -492735.51      76.479652    
       152   0             -16.228989      0             -16.228989     -491160.98      76.456359    
       153   0             -16.236117      0             -16.236117     -489583.18      76.433071    
       154   0             -16.24322       0             -16.24322      -488002.1       76.409787    
       155   0             -16.250299      0             -16.250299     -486417.75      76.386508    
       156   0             -16.257354      0             -16.257354     -484830.12      76.363233    
       157   0             -16.264384      0             -16.264384     -483239.22      76.339964    
       158   0             -16.271389      0             -16.271389     -481645.03      76.316699    
       159   0             -16.27837       0             -16.27837      -480047.58      76.293438    
       160   0             -16.285326      0             -16.285326     -478446.84      76.270183    
       161   0             -16.292258      0             -16.292258     -476842.83      76.246932    
       162   0             -16.299165      0             -16.299165     -475235.53      76.223686    
       163   0             -16.306047      0             -16.306047     -473624.96      76.200445    
       164   0             -16.312904      0             -16.312904     -472011.11      76.177208    
       165   0             -16.319737      0             -16.319737     -470393.98      76.153977    
       166   0             -16.326544      0             -16.326544     -468773.57      76.130749    
       167   0             -16.333327      0             -16.333327     -467149.88      76.107527    
       168   0             -16.340085      0             -16.340085     -465522.91      76.084309    
       169   0             -16.346818      0             -16.346818     -463892.66      76.061096    
       170   0             -16.353526      0             -16.353526     -462259.12      76.037888    
       171   0             -16.360208      0             -16.360208     -460622.31      76.014685    
       172   0             -16.366866      0             -16.366866     -458982.21      75.991486    
       173   0             -16.373499      0             -16.373499     -457338.83      75.968292    
       174   0             -16.380106      0             -16.380106     -455692.16      75.945102    
       175   0             -16.386688      0             -16.386688     -454042.21      75.921918    
       176   0             -16.393245      0             -16.393245     -452388.98      75.898738    
       177   0             -16.399777      0             -16.399777     -450732.46      75.875563    
       178   0             -16.406284      0             -16.406284     -449072.66      75.852392    
       179   0             -16.412765      0             -16.412765     -447409.57      75.829227    
       180   0             -16.41922       0             -16.41922      -445743.2       75.806066    
       181   0             -16.425651      0             -16.425651     -444073.54      75.782909    
       182   0             -16.432056      0             -16.432056     -442400.6       75.759758    
       183   0             -16.438435      0             -16.438435     -440724.36      75.736611    
       184   0             -16.444789      0             -16.444789     -439044.85      75.713469    
       185   0             -16.451117      0             -16.451117     -437362.04      75.690331    
       186   0             -16.457419      0             -16.457419     -435675.95      75.667198    
       187   0             -16.463696      0             -16.463696     -433986.57      75.64407     
       188   0             -16.469948      0             -16.469948     -432293.9       75.620947    
       189   0             -16.476173      0             -16.476173     -430597.94      75.597828    
       190   0             -16.482373      0             -16.482373     -428898.69      75.574715    
       191   0             -16.488547      0             -16.488547     -427196.15      75.551605    
       192   0             -16.494695      0             -16.494695     -425490.33      75.528501    
       193   0             -16.500818      0             -16.500818     -423781.21      75.505401    
       194   0             -16.506914      0             -16.506914     -422068.8       75.482306    
       195   0             -16.512984      0             -16.512984     -420353.11      75.459216    
       196   0             -16.519029      0             -16.519029     -418634.12      75.43613     
       197   0             -16.525047      0             -16.525047     -416911.84      75.413049    
       198   0             -16.53104       0             -16.53104      -415186.27      75.389973    
       199   0             -16.537006      0             -16.537006     -413457.41      75.366901    
       200   0             -16.542946      0             -16.542946     -411725.25      75.343835    
       201   0             -16.54886       0             -16.54886      -409989.8       75.320773    
       202   0             -16.554748      0             -16.554748     -408251.06      75.297715    
       203   0             -16.560609      0             -16.560609     -406509.03      75.274663    
       204   0             -16.566445      0             -16.566445     -404763.7       75.251615    
       205   0             -16.572253      0             -16.572253     -403015.08      75.228571    
       206   0             -16.578036      0             -16.578036     -401263.17      75.205533    
       207   0             -16.583792      0             -16.583792     -399507.96      75.182499    
       208   0             -16.589522      0             -16.589522     -397749.46      75.15947     
       209   0             -16.595225      0             -16.595225     -395987.66      75.136445    
       210   0             -16.600902      0             -16.600902     -394222.57      75.113426    
       211   0             -16.606552      0             -16.606552     -392454.18      75.090411    
       212   0             -16.612176      0             -16.612176     -390682.5       75.0674      
       213   0             -16.617773      0             -16.617773     -388907.52      75.044395    
       214   0             -16.623344      0             -16.623344     -387129.24      75.021394    
       215   0             -16.628887      0             -16.628887     -385347.67      74.998397    
       216   0             -16.634404      0             -16.634404     -383562.84      74.975406    
       217   0             -16.639895      0             -16.639895     -381774.83      74.952419    
       218   0             -16.645358      0             -16.645358     -379983.65      74.929437    
       219   0             -16.650795      0             -16.650795     -378189.3       74.906459    
       220   0             -16.656204      0             -16.656204     -376391.78      74.883487    
       221   0             -16.661587      0             -16.661587     -374591.09      74.860519    
       222   0             -16.666943      0             -16.666943     -372787.22      74.837555    
       223   0             -16.672272      0             -16.672272     -370980.19      74.814597    
       224   0             -16.677574      0             -16.677574     -369169.99      74.791643    
       225   0             -16.682849      0             -16.682849     -367356.61      74.768693    
       226   0             -16.688097      0             -16.688097     -365540.06      74.745749    
       227   0             -16.693318      0             -16.693318     -363720.35      74.722809    
       228   0             -16.698511      0             -16.698511     -361897.46      74.699874    
       229   0             -16.703678      0             -16.703678     -360071.39      74.676943    
       230   0             -16.708817      0             -16.708817     -358242.16      74.654018    
       231   0             -16.713929      0             -16.713929     -356409.75      74.631096    
       232   0             -16.719014      0             -16.719014     -354574.18      74.60818     
       233   0             -16.724071      0             -16.724071     -352735.43      74.585268    
       234   0             -16.729101      0             -16.729101     -350893.5       74.562361    
       235   0             -16.734104      0             -16.734104     -349048.41      74.539459    
       236   0             -16.739079      0             -16.739079     -347200.14      74.516561    
       237   0             -16.744027      0             -16.744027     -345348.7       74.493668    
       238   0             -16.748947      0             -16.748947     -343494.08      74.47078     
       239   0             -16.75384       0             -16.75384      -341636.3       74.447897    
       240   0             -16.758705      0             -16.758705     -339775.34      74.425018    
       241   0             -16.763543      0             -16.763543     -337911.2       74.402143    
       242   0             -16.768353      0             -16.768353     -336043.9       74.379274    
       243   0             -16.773135      0             -16.773135     -334173.42      74.356409    
       244   0             -16.77789       0             -16.77789      -332299.77      74.333549    
       245   0             -16.782617      0             -16.782617     -330422.94      74.310693    
       246   0             -16.787316      0             -16.787316     -328542.94      74.287843    
       247   0             -16.791988      0             -16.791988     -326659.76      74.264997    
       248   0             -16.796631      0             -16.796631     -324773.42      74.242155    
       249   0             -16.801247      0             -16.801247     -322883.9       74.219319    
       250   0             -16.805835      0             -16.805835     -320991.2       74.196487    
       251   0             -16.810395      0             -16.810395     -319095.33      74.173659    
       252   0             -16.814926      0             -16.814926     -317196.29      74.150836    
       253   0             -16.81943       0             -16.81943      -315294.07      74.128019    
       254   0             -16.823906      0             -16.823906     -313388.68      74.105205    
       255   0             -16.828354      0             -16.828354     -311480.11      74.082397    
       256   0             -16.832774      0             -16.832774     -309568.37      74.059593    
       257   0             -16.837165      0             -16.837165     -307653.46      74.036793    
       258   0             -16.841529      0             -16.841529     -305735.37      74.013999    
       259   0             -16.845864      0             -16.845864     -303814.11      73.991209    
       260   0             -16.850171      0             -16.850171     -301889.67      73.968424    
       261   0             -16.85445       0             -16.85445      -299962.06      73.945643    
       262   0             -16.8587        0             -16.8587       -298031.27      73.922867    
       263   0             -16.862922      0             -16.862922     -296097.31      73.900096    
       264   0             -16.867116      0             -16.867116     -294160.18      73.87733     
       265   0             -16.871281      0             -16.871281     -292219.87      73.854568    
       266   0             -16.875418      0             -16.875418     -290276.38      73.831811    
       267   0             -16.879527      0             -16.879527     -288329.73      73.809058    
       268   0             -16.883606      0             -16.883606     -286379.89      73.78631     
       269   0             -16.887658      0             -16.887658     -284426.89      73.763567    
       270   0             -16.891681      0             -16.891681     -282470.7       73.740829    
       271   0             -16.895675      0             -16.895675     -280511.35      73.718095    
       272   0             -16.89964       0             -16.89964      -278548.82      73.695366    
       273   0             -16.903577      0             -16.903577     -276583.11      73.672641    
       274   0             -16.907485      0             -16.907485     -274614.23      73.649922    
       275   0             -16.911365      0             -16.911365     -272642.17      73.627206    
       276   0             -16.915215      0             -16.915215     -270666.95      73.604496    
       277   0             -16.919037      0             -16.919037     -268688.54      73.58179     
       278   0             -16.92283       0             -16.92283      -266706.96      73.559089    
       279   0             -16.926594      0             -16.926594     -264722.21      73.536393    
       280   0             -16.930329      0             -16.930329     -262734.28      73.513701    
       281   0             -16.934036      0             -16.934036     -260743.18      73.491014    
       282   0             -16.937713      0             -16.937713     -258748.91      73.468332    
       283   0             -16.941361      0             -16.941361     -256751.46      73.445654    
       284   0             -16.944981      0             -16.944981     -254750.83      73.422981    
       285   0             -16.948571      0             -16.948571     -252747.04      73.400312    
       286   0             -16.952132      0             -16.952132     -250740.06      73.377649    
       287   0             -16.955664      0             -16.955664     -248729.92      73.35499     
       288   0             -16.959166      0             -16.959166     -246716.6       73.332335    
       289   0             -16.96264       0             -16.96264      -244700.1       73.309685    
       290   0             -16.966084      0             -16.966084     -242680.43      73.28704     
       291   0             -16.969499      0             -16.969499     -240657.59      73.2644      
       292   0             -16.972885      0             -16.972885     -238631.58      73.241764    
       293   0             -16.976241      0             -16.976241     -236602.39      73.219133    
       294   0             -16.979568      0             -16.979568     -234570.02      73.196507    
       295   0             -16.982866      0             -16.982866     -232534.49      73.173885    
       296   0             -16.986134      0             -16.986134     -230495.78      73.151268    
       297   0             -16.989373      0             -16.989373     -228453.89      73.128655    
       298   0             -16.992582      0             -16.992582     -226408.84      73.106047    
       299   0             -16.995762      0             -16.995762     -224360.61      73.083444    
       300   0             -16.998912      0             -16.998912     -222309.2       73.060846    
       301   0             -17.002033      0             -17.002033     -220254.63      73.038252    
       302   0             -17.005123      0             -17.005123     -218196.88      73.015663    
       303   0             -17.008185      0             -17.008185     -216135.96      72.993078    
       304   0             -17.011216      0             -17.011216     -214071.86      72.970499    
       305   0             -17.014218      0             -17.014218     -212004.59      72.947923    
       306   0             -17.01719       0             -17.01719      -209934.15      72.925353    
       307   0             -17.020132      0             -17.020132     -207860.54      72.902787    
       308   0             -17.023045      0             -17.023045     -205783.76      72.880226    
       309   0             -17.025927      0             -17.025927     -203703.8       72.857669    
       310   0             -17.02878       0             -17.02878      -201620.65      72.835117    
       311   0             -17.031602      0             -17.031602     -199534.29      72.81257     
       312   0             -17.034395      0             -17.034395     -197444.73      72.790028    
       313   0             -17.037158      0             -17.037158     -195351.97      72.76749     
       314   0             -17.039891      0             -17.039891     -193256         72.744956    
       315   0             -17.042593      0             -17.042593     -191156.83      72.722428    
       316   0             -17.045266      0             -17.045266     -189054.45      72.699904    
       317   0             -17.047908      0             -17.047908     -186948.87      72.677384    
       318   0             -17.050521      0             -17.050521     -184840.09      72.65487     
       319   0             -17.053103      0             -17.053103     -182728.1       72.63236     
       320   0             -17.055655      0             -17.055655     -180612.9       72.609854    
       321   0             -17.058176      0             -17.058176     -178494.51      72.587354    
       322   0             -17.060668      0             -17.060668     -176372.9       72.564857    
       323   0             -17.063129      0             -17.063129     -174248.1       72.542366    
       324   0             -17.065559      0             -17.065559     -172120.08      72.519879    
       325   0             -17.06796       0             -17.06796      -169988.87      72.497397    
       326   0             -17.070329      0             -17.070329     -167854.45      72.47492     
       327   0             -17.072669      0             -17.072669     -165716.82      72.452447    
       328   0             -17.074978      0             -17.074978     -163576         72.429979    
       329   0             -17.077256      0             -17.077256     -161431.96      72.407515    
       330   0             -17.079504      0             -17.079504     -159284.73      72.385056    
       331   0             -17.081721      0             -17.081721     -157134.28      72.362602    
       332   0             -17.083908      0             -17.083908     -154980.64      72.340152    
       333   0             -17.086064      0             -17.086064     -152823.79      72.317707    
       334   0             -17.088189      0             -17.088189     -150663.73      72.295267    
       335   0             -17.090284      0             -17.090284     -148500.48      72.272831    
       336   0             -17.092348      0             -17.092348     -146334.01      72.2504      
       337   0             -17.094381      0             -17.094381     -144164.35      72.227974    
       338   0             -17.096383      0             -17.096383     -141991.48      72.205552    
       339   0             -17.098355      0             -17.098355     -139815.4       72.183135    
       340   0             -17.100295      0             -17.100295     -137636.12      72.160722    
       341   0             -17.102205      0             -17.102205     -135453.64      72.138315    
       342   0             -17.104084      0             -17.104084     -133267.96      72.115911    
       343   0             -17.105932      0             -17.105932     -131079.07      72.093513    
       344   0             -17.107749      0             -17.107749     -128886.97      72.071119    
       345   0             -17.109534      0             -17.109534     -126691.68      72.04873     
       346   0             -17.111289      0             -17.111289     -124493.17      72.026345    
       347   0             -17.113013      0             -17.113013     -122291.47      72.003965    
       348   0             -17.114705      0             -17.114705     -120086.56      71.98159     
       349   0             -17.116366      0             -17.116366     -117878.45      71.959219    
       350   0             -17.117997      0             -17.117997     -115667.14      71.936853    
       351   0             -17.119595      0             -17.119595     -113452.62      71.914491    
       352   0             -17.121163      0             -17.121163     -111234.9       71.892134    
       353   0             -17.1227        0             -17.1227       -109013.98      71.869782    
       354   0             -17.124205      0             -17.124205     -106789.85      71.847435    
       355   0             -17.125678      0             -17.125678     -104562.52      71.825092    
       356   0             -17.127121      0             -17.127121     -102331.99      71.802753    
       357   0             -17.128531      0             -17.128531     -100098.26      71.78042     
       358   0             -17.129911      0             -17.129911     -97861.318      71.758091    
       359   0             -17.131259      0             -17.131259     -95621.179      71.735766    
       360   0             -17.132575      0             -17.132575     -93377.837      71.713446    
       361   0             -17.13386       0             -17.13386      -91131.293      71.691131    
       362   0             -17.135114      0             -17.135114     -88881.547      71.668821    
       363   0             -17.136335      0             -17.136335     -86628.599      71.646515    
       364   0             -17.137526      0             -17.137526     -84372.449      71.624214    
       365   0             -17.138684      0             -17.138684     -82113.098      71.601917    
       366   0             -17.139811      0             -17.139811     -79850.545      71.579625    
       367   0             -17.140906      0             -17.140906     -77584.79       71.557338    
       368   0             -17.141969      0             -17.141969     -75315.834      71.535055    
       369   0             -17.143         0             -17.143        -73043.677      71.512777    
       370   0             -17.144         0             -17.144        -70768.319      71.490503    
       371   0             -17.144968      0             -17.144968     -68489.76       71.468234    
       372   0             -17.145904      0             -17.145904     -66208          71.44597     
       373   0             -17.146808      0             -17.146808     -63923.04       71.423711    
       374   0             -17.14768       0             -17.14768      -61634.879      71.401456    
       375   0             -17.14852       0             -17.14852      -59343.518      71.379205    
       376   0             -17.149328      0             -17.149328     -57048.956      71.356959    
       377   0             -17.150104      0             -17.150104     -54751.195      71.334718    
       378   0             -17.150848      0             -17.150848     -52450.234      71.312482    
       379   0             -17.15156       0             -17.15156      -50146.073      71.29025     
       380   0             -17.152239      0             -17.152239     -47838.712      71.268023    
       381   0             -17.152887      0             -17.152887     -45528.152      71.2458      
       382   0             -17.153502      0             -17.153502     -43214.394      71.223582    
       383   0             -17.154085      0             -17.154085     -40897.436      71.201369    
       384   0             -17.154636      0             -17.154636     -38577.279      71.17916     
       385   0             -17.155155      0             -17.155155     -36253.924      71.156956    
       386   0             -17.155641      0             -17.155641     -33927.37       71.134756    
       387   0             -17.156095      0             -17.156095     -31597.618      71.112561    
       388   0             -17.156516      0             -17.156516     -29264.668      71.090371    
       389   0             -17.156905      0             -17.156905     -26928.52       71.068185    
       390   0             -17.157262      0             -17.157262     -24589.174      71.046004    
       391   0             -17.157586      0             -17.157586     -22246.631      71.023828    
       392   0             -17.157878      0             -17.157878     -19900.891      71.001656    
       393   0             -17.158137      0             -17.158137     -17551.954      70.979488    
       394   0             -17.158363      0             -17.158363     -15199.82       70.957326    
       395   0             -17.158557      0             -17.158557     -12844.489      70.935168    
       396   0             -17.158719      0             -17.158719     -10485.962      70.913014    
       397   0             -17.158847      0             -17.158847     -8124.2386      70.890866    
       398   0             -17.158943      0             -17.158943     -5759.3193      70.868722    
       399   0             -17.159006      0             -17.159006     -3391.2043      70.846582    
       400   0             -17.159037      0             -17.159037     -1019.8937      70.824447    
       401   0             -17.15904       0             -17.15904      -0.27024801     70.81494     
       402   0             -17.15904       0             -17.15904      -1.5603989e-05  70.814937    
       403   0             -17.15904       0             -17.15904       3.4008317e-09  70.814937    
       404   0             -17.15904       0             -17.15904       3.2564181e-09  70.814937    
       405   0             -17.15904       0             -17.15904       2.3373282e-09  70.814937    
       406   0             -17.15904       0             -17.15904      -9.4785189e-10  70.814937    
       407   0             -17.15904       0             -17.15904      -1.238317e-10   70.814937    
       408   0             -17.15904       0             -17.15904      -1.6373305e-10  70.814937    
       409   0             -17.15904       0             -17.15904       9.4335021e-11  70.814937    
       410   0             -17.15904       0             -17.15904      -4.6124262e-10  70.814937    
       411   0             -17.15904       0             -17.15904       3.3870854e-09  70.814937    
       412   0             -17.15904       0             -17.15904      -1.3077808e-09  70.814937    
       413   0             -17.15904       0             -17.15904      -2.0897946e-09  70.814937    
       414   0             -17.15904       0             -17.15904       3.3870854e-09  70.814937    
       415   0             -17.15904       0             -17.15904      -1.5433105e-09  70.814937    
       416   0             -17.15904       0             -17.15904      -2.0629924e-09  70.814937    
       417   0             -17.15904       0             -17.15904       3.3870854e-09  70.814937    
       418   0             -17.15904       0             -17.15904      -1.8838344e-09  70.814937    
       419   0             -17.15904       0             -17.15904       3.5418108e-12  70.814937    
       420   0             -17.15904       0             -17.15904       3.5418108e-12  70.814937    
Loop time of 0.0241749 on 1 procs for 420 steps with 4 atoms

95.2% CPU use with 1 MPI tasks x 1 OpenMP threads

Minimization stats:
  Stopping criterion = linesearch alpha is zero
  Energy initial, next-to-last, final = 
     -14.8850317162759  -17.1590398301299  -17.1590398301299
  Force two-norm initial, final = 59.993295 1.0284199e-14
  Force max component initial, final = 34.637145 6.9392045e-15
  Final line search alpha, max atom move = 0.5 3.4696022e-15
  Iterations, force evaluations = 420 440

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.018593   | 0.018593   | 0.018593   |   0.0 | 76.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.00049936 | 0.00049936 | 0.00049936 |   0.0 |  2.07
Output  | 0.0027008  | 0.0027008  | 0.0027008  |   0.0 | 11.17
Modify  | 0          | 0          | 0          |   0.0 |  0.00
Other   |            | 0.002382   |            |       |  9.85

Nlocal:              4 ave           4 max           4 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:            168 ave         168 max         168 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:            108 ave         108 max         108 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:          216 ave         216 max         216 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 216
Ave neighs/atom = 54
Neighbor list builds = 0
Dangerous builds = 0

variable        cohesive_energy equal pe/atoms
variable        atmVol equal vol/atoms
variable        aLatt equal (4*vol/atoms)^0.3333333333

run                     0
WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60)
Per MPI rank memory allocation (min/avg/max) = 3.715 | 3.715 | 3.715 Mbytes
   Step          Temp          E_pair         E_mol          TotEng         Press          Volume    
       420   0             -17.15904       0             -17.15904       3.8874134e-10  70.814937    
Loop time of 1.22e-06 on 1 procs for 0 steps with 4 atoms

163.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0          | 0          | 0          |   0.0 |  0.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0          | 0          | 0          |   0.0 |  0.00
Output  | 0          | 0          | 0          |   0.0 |  0.00
Modify  | 0          | 0          | 0          |   0.0 |  0.00
Other   |            | 1.22e-06   |            |       |100.00

Nlocal:              4 ave           4 max           4 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:            360 ave         360 max         360 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:            108 ave         108 max         108 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:          216 ave         216 max         216 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 216
Ave neighs/atom = 54
Neighbor list builds = 0
Dangerous builds = 0

print           "===================================================="
====================================================
print           "Calculated cohesive energy: ${cohesive_energy} eV/atom"
Calculated cohesive energy: -4.28975995753248 eV/atom
print           "Reference cohesive energy:  -4.289 eV/atom"
Reference cohesive energy:  -4.289 eV/atom
print           "Atomic volume               ${atmVol} A^3"
Atomic volume               17.7037343507869 A^3
print           "Lattice constant            ${aLatt} A"
Lattice constant            4.13721691666803 A
print           "Reference lattice constant  4.137 A"
Reference lattice constant  4.137 A
print           "===================================================="
====================================================


#dump           1 all custom 1 fcc.dump id type x y z fx fy fz
#run            0


Total wall time: 0:00:00
